2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid

C12H15N3O5 — CID 107810958

IUPAC2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5/c1-3-14(7-11(16)17)12(18)13-9-5-4-6-10(8(9)2)15(19)20/h4-6H,3,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXKHYEGGWKVIKCE-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.84
Rot. Bonds5

About 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid

2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid (PubChem CID 107810958) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
PubChem CID107810958
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5/c1-3-14(7-11(16)17)12(18)13-9-5-4-6-10(8(9)2)15(19)20/h4-6H,3,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXKHYEGGWKVIKCE-UHFFFAOYSA-N
XLogP1.84
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.84
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

ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
CID 57268537
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111107456
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 110906774
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid (CID 107810958) is 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid?
The InChIKey is XKHYEGGWKVIKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-14(7-11(16)17)12(18)13-9-5-4-6-10(8(9)2)15(19)20/h4-6H,3,7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid?
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107810958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).