methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate

C12H11ClN4O4 — CID 121002279

IUPACmethyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H11ClN4O4/c1-21-10(18)4-5-14-11-8-6-7(17(19)20)2-3-9(8)15-12(13)16-11/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyOXWUIISBCWAFDW-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate

methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate (PubChem CID 121002279) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
PubChem CID121002279
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Namemethyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H11ClN4O4/c1-21-10(18)4-5-14-11-8-6-7(17(19)20)2-3-9(8)15-12(13)16-11/h2-3,6H,4-5H2,1H3,(H,14,15,16)
InChIKeyOXWUIISBCWAFDW-UHFFFAOYSA-N
XLogP2.17
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
CID 18326535
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2,4-dichloro-6-nitroquinazoline
CID 12703366
ethyl 3-[(2-chloroquinazolin-4-yl)amino]propanoate
CID 62477868
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
CID 18326497
N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
CID 18326433
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 3-[[2-(methylamino)quinazolin-4-yl]amino]propanoate
CID 80797515
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate (CID 121002279) is methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate is COC(=O)CCNc1nc(Cl)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate?
The InChIKey is OXWUIISBCWAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-21-10(18)4-5-14-11-8-6-7(17(19)20)2-3-9(8)15-12(13)16-11/h2-3,6H,4-5H2,1H3,(H,14,15,16).
What are the key properties of methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate?
methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate has a molecular weight of 310.70 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate is sourced from PubChem (CID 121002279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).