4-(2-nitro-N-propan-2-ylanilino)butanoic acid

C13H18N2O4 — CID 55029426

IUPAC4-(2-nitro-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10(2)14(9-5-8-13(16)17)11-6-3-4-7-12(11)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLHYGHJYLIQLUDI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.67
Rot. Bonds7

About 4-(2-nitro-N-propan-2-ylanilino)butanoic acid

4-(2-nitro-N-propan-2-ylanilino)butanoic acid (PubChem CID 55029426) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(2-nitro-N-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-nitro-N-propan-2-ylanilino)butanoic acid
PubChem CID55029426
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-(2-nitro-N-propan-2-ylanilino)butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10(2)14(9-5-8-13(16)17)11-6-3-4-7-12(11)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyLHYGHJYLIQLUDI-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.67
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-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
CID 79173307
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
5-(2-nitrophenoxy)pentanoic acid
CID 28971679

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitro-N-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-(2-nitro-N-propan-2-ylanilino)butanoic acid (CID 55029426) is 4-(2-nitro-N-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-(2-nitro-N-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-(2-nitro-N-propan-2-ylanilino)butanoic acid is CC(C)N(CCCC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitro-N-propan-2-ylanilino)butanoic acid?
The InChIKey is LHYGHJYLIQLUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(2)14(9-5-8-13(16)17)11-6-3-4-7-12(11)15(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-nitro-N-propan-2-ylanilino)butanoic acid?
4-(2-nitro-N-propan-2-ylanilino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitro-N-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 55029426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).