ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate

C11H11N5O5 — CID 54120817

IUPACethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate
SMILESCCOC(=O)N(N)c1nc(=O)[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H11N5O5/c1-2-21-11(18)15(12)9-6-4-3-5-7(16(19)20)8(6)13-10(17)14-9/h3-5H,2,12H2,1H3,(H,13,14,17)
InChIKeyNNOKRSDGIMFRTQ-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.67
Rot. Bonds3

About ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate

ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate (PubChem CID 54120817) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate
PubChem CID54120817
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Nameethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate
SMILESCCOC(=O)N(N)c1nc(=O)[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C11H11N5O5/c1-2-21-11(18)15(12)9-6-4-3-5-7(16(19)20)8(6)13-10(17)14-9/h3-5H,2,12H2,1H3,(H,13,14,17)
InChIKeyNNOKRSDGIMFRTQ-UHFFFAOYSA-N
XLogP0.67
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
2,3-dimethyl-8-nitro-1H-quinolin-4-one
CID 139782421
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
CID 19592526
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
methyl 2-[ethoxycarbonyl-(8-nitronaphthalen-2-yl)amino]propanoate
CID 57087319
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
CID 19805529
ethyl N-nitro-N-phenylcarbamate
CID 69016279
8-nitro-1H-3,1-benzoxazine-2,4-dione
CID 10899806

Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate?
The IUPAC name of ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate (CID 54120817) is ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate.
What is the SMILES notation for ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate?
The canonical SMILES for ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate is CCOC(=O)N(N)c1nc(=O)[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate?
The InChIKey is NNOKRSDGIMFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5/c1-2-21-11(18)15(12)9-6-4-3-5-7(16(19)20)8(6)13-10(17)14-9/h3-5H,2,12H2,1H3,(H,13,14,17).
What are the key properties of ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate?
ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate has a molecular weight of 293.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-(8-nitro-2-oxo-1H-quinazolin-4-yl)carbamate is sourced from PubChem (CID 54120817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).