2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one

C37H37N11O8 — CID 161409395

IUPAC2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one
SMILESCc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].Cc1cc2ncnc(C)c2cc1[N+](=O)[O-].Cc1ccc(C(=O)O)c(N)c1.Cc1ccc2c(=O)[nH]cnc2c1.[H]/N=C/N
InChIInChI=1S/C10H9N3O2.C9H7N3O3.C9H8N2O.C8H9NO2.CH4N2/c1-6-3-9-8(4-10(6)13(14)15)7(2)11-5-12-9;1-5-2-7-6(3-8(5)12(14)15)9(13)11-4-10-7;1-6-2-3-7-8(4-6)10-5-11-9(7)12;1-5-2-3-6(8(10)11)7(9)4-5;2-1-3/h3-5H,1-2H3;2-4H,1H3,(H,10,11,13);2-5H,1H3,(H,10,11,12);2-4H,9H2,1H3,(H,10,11);1H,(H3,2,3)
InChIKeyVVGPFYBENUSTDA-UHFFFAOYSA-N
MW763.77 g/mol
LogP5.35
Rot. Bonds3

About 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one

2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one (PubChem CID 161409395) has the molecular formula C37H37N11O8 and a molecular weight of 763.77 g/mol. Its IUPAC name is 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one
PubChem CID161409395
Molecular FormulaC37H37N11O8
Molecular Weight763.77 g/mol
Exact Mass763.28
IUPAC Name2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one
SMILESCc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].Cc1cc2ncnc(C)c2cc1[N+](=O)[O-].Cc1ccc(C(=O)O)c(N)c1.Cc1ccc2c(=O)[nH]cnc2c1.[H]/N=C/N
InChIInChI=1S/C10H9N3O2.C9H7N3O3.C9H8N2O.C8H9NO2.CH4N2/c1-6-3-9-8(4-10(6)13(14)15)7(2)11-5-12-9;1-5-2-7-6(3-8(5)12(14)15)9(13)11-4-10-7;1-6-2-3-7-8(4-6)10-5-11-9(7)12;1-5-2-3-6(8(10)11)7(9)4-5;2-1-3/h3-5H,1-2H3;2-4H,1H3,(H,10,11,13);2-5H,1H3,(H,10,11,12);2-4H,9H2,1H3,(H,10,11);1H,(H3,2,3)
InChIKeyVVGPFYBENUSTDA-UHFFFAOYSA-N
XLogP5.35
TPSA316.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500763.77
LogP ≤ 55.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one (CID 161409395) is 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one is Cc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-].Cc1cc2ncnc(C)c2cc1[N+](=O)[O-].Cc1ccc(C(=O)O)c(N)c1.Cc1ccc2c(=O)[nH]cnc2c1.[H]/N=C/N.
What is the InChIKey of 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one?
The InChIKey is VVGPFYBENUSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C9H7N3O3.C9H8N2O.C8H9NO2.CH4N2/c1-6-3-9-8(4-10(6)13(14)15)7(2)11-5-12-9;1-5-2-7-6(3-8(5)12(14)15)9(13)11-4-10-7;1-6-2-3-7-8(4-6)10-5-11-9(7)12;1-5-2-3-6(8(10)11)7(9)4-5;2-1-3/h3-5H,1-2H3;2-4H,1H3,(H,10,11,13);2-5H,1H3,(H,10,11,12);2-4H,9H2,1H3,(H,10,11);1H,(H3,2,3).
What are the key properties of 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one?
2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one has a molecular weight of 763.77 g/mol, XLogP of 5.35, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylbenzoic acid;4,7-dimethyl-6-nitroquinazoline;methanimidamide;7-methyl-6-nitro-3H-quinazolin-4-one;7-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 161409395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).