2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid

C11H14N4O5 — CID 103262437

IUPAC2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
SMILESNC(=O)NCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N4O5/c12-11(18)14-5-4-13-6-7-2-1-3-8(15(19)20)9(7)10(16)17/h1-3,13H,4-6H2,(H,16,17)(H3,12,14,18)
InChIKeyMHTRZQUGVXHMKH-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.05
Rot. Bonds7

About 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid

2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid (PubChem CID 103262437) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
PubChem CID103262437
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
SMILESNC(=O)NCCNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N4O5/c12-11(18)14-5-4-13-6-7-2-1-3-8(15(19)20)9(7)10(16)17/h1-3,13H,4-6H2,(H,16,17)(H3,12,14,18)
InChIKeyMHTRZQUGVXHMKH-UHFFFAOYSA-N
XLogP0.05
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-nitro-6-[(2-pyrazol-1-ylethylamino)methyl]benzoic acid
CID 103247141
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid (CID 103262437) is 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid is NC(=O)NCCNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid?
The InChIKey is MHTRZQUGVXHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c12-11(18)14-5-4-13-6-7-2-1-3-8(15(19)20)9(7)10(16)17/h1-3,13H,4-6H2,(H,16,17)(H3,12,14,18).
What are the key properties of 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid?
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103262437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).