2-(3-chloro-2-nitro-N-propylanilino)acetic acid

C11H13ClN2O4 — CID 104835130

IUPAC2-(3-chloro-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-6-13(7-10(15)16)9-5-3-4-8(12)11(9)14(17)18/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPSZGOWZLMVRLLB-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.55
Rot. Bonds6

About 2-(3-chloro-2-nitro-N-propylanilino)acetic acid

2-(3-chloro-2-nitro-N-propylanilino)acetic acid (PubChem CID 104835130) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-(3-chloro-2-nitro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-nitro-N-propylanilino)acetic acid
PubChem CID104835130
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-(3-chloro-2-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-6-13(7-10(15)16)9-5-3-4-8(12)11(9)14(17)18/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyPSZGOWZLMVRLLB-UHFFFAOYSA-N
XLogP2.55
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
2-(2,3-dimethyl-N-propylanilino)acetic acid
CID 83560260
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
CID 104838976

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitro-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-2-nitro-N-propylanilino)acetic acid (CID 104835130) is 2-(3-chloro-2-nitro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-2-nitro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-2-nitro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-2-nitro-N-propylanilino)acetic acid?
The InChIKey is PSZGOWZLMVRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-6-13(7-10(15)16)9-5-3-4-8(12)11(9)14(17)18/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(3-chloro-2-nitro-N-propylanilino)acetic acid?
2-(3-chloro-2-nitro-N-propylanilino)acetic acid has a molecular weight of 272.69 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitro-N-propylanilino)acetic acid is sourced from PubChem (CID 104835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).