2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid

C12H13N3O5 — CID 70091178

IUPAC2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid
SMILESCC1c2cc([N+](=O)[O-])ccc2CNC(=O)N1CC(=O)O
InChIInChI=1S/C12H13N3O5/c1-7-10-4-9(15(19)20)3-2-8(10)5-13-12(18)14(7)6-11(16)17/h2-4,7H,5-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyRLGJGHFSRBOVBJ-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.27
Rot. Bonds3

About 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid

2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid (PubChem CID 70091178) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid
PubChem CID70091178
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid
SMILESCC1c2cc([N+](=O)[O-])ccc2CNC(=O)N1CC(=O)O
InChIInChI=1S/C12H13N3O5/c1-7-10-4-9(15(19)20)3-2-8(10)5-13-12(18)14(7)6-11(16)17/h2-4,7H,5-6H2,1H3,(H,13,18)(H,16,17)
InChIKeyRLGJGHFSRBOVBJ-UHFFFAOYSA-N
XLogP1.27
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 19696206
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
(2R)-1-ethyl-2-methyl-6-nitro-2,4-dihydroquinoline-3,3-dicarboxylic acid
CID 7598483

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid?
The IUPAC name of 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid (CID 70091178) is 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid is CC1c2cc([N+](=O)[O-])ccc2CNC(=O)N1CC(=O)O.
What is the InChIKey of 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid?
The InChIKey is RLGJGHFSRBOVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-7-10-4-9(15(19)20)3-2-8(10)5-13-12(18)14(7)6-11(16)17/h2-4,7H,5-6H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid?
2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid has a molecular weight of 279.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid is sourced from PubChem (CID 70091178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).