[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid

C9H9N3O5 — CID 129080463

IUPAC[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
SMILESNCC(=O)c1ccc(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O5/c10-4-8(13)6-2-1-5(11-9(14)15)3-7(6)12(16)17/h1-3,11H,4,10H2,(H,14,15)
InChIKeyKNEXZFKBBCUDDF-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.83
Rot. Bonds4

About [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid

[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid (PubChem CID 129080463) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
PubChem CID129080463
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
SMILESNCC(=O)c1ccc(NC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O5/c10-4-8(13)6-2-1-5(11-9(14)15)3-7(6)12(16)17/h1-3,11H,4,10H2,(H,14,15)
InChIKeyKNEXZFKBBCUDDF-UHFFFAOYSA-N
XLogP0.83
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
2-amino-1-(5-amino-4-methyl-2-nitrophenyl)ethanone
CID 170860353
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
ethyl 2-[[2-[4-(methoxycarbonylamino)-2-nitrophenyl]-2-oxoethyl]carbamoyl]pent-4-enoate
CID 129080418
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid?
The IUPAC name of [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid (CID 129080463) is [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid.
What is the SMILES notation for [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid?
The canonical SMILES for [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid is NCC(=O)c1ccc(NC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid?
The InChIKey is KNEXZFKBBCUDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c10-4-8(13)6-2-1-5(11-9(14)15)3-7(6)12(16)17/h1-3,11H,4,10H2,(H,14,15).
What are the key properties of [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid?
[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid has a molecular weight of 239.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid is sourced from PubChem (CID 129080463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).