2-amino-6-(2-nitroanilino)hexanoic acid

C12H17N3O4 — CID 67821509

IUPAC2-amino-6-(2-nitroanilino)hexanoic acid
SMILESNC(CCCCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H17N3O4/c13-9(12(16)17)5-3-4-8-14-10-6-1-2-7-11(10)15(18)19/h1-2,6-7,9,14H,3-5,8,13H2,(H,16,17)
InChIKeySVGGWJUIVRNBQY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.59
Rot. Bonds8

About 2-amino-6-(2-nitroanilino)hexanoic acid

2-amino-6-(2-nitroanilino)hexanoic acid (PubChem CID 67821509) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-6-(2-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(2-nitroanilino)hexanoic acid
PubChem CID67821509
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-amino-6-(2-nitroanilino)hexanoic acid
SMILESNC(CCCCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H17N3O4/c13-9(12(16)17)5-3-4-8-14-10-6-1-2-7-11(10)15(18)19/h1-2,6-7,9,14H,3-5,8,13H2,(H,16,17)
InChIKeySVGGWJUIVRNBQY-UHFFFAOYSA-N
XLogP1.59
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
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'}

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Related Compounds

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol
CID 69484807
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
(2S)-2,6-diaminohexanoic acid;1-(2,3-dinitrophenyl)sulfonyl-2,3-dinitrobenzene
CID 88921694
1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
CID 43041790
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-nitroanilino)hexanoic acid?
The IUPAC name of 2-amino-6-(2-nitroanilino)hexanoic acid (CID 67821509) is 2-amino-6-(2-nitroanilino)hexanoic acid.
What is the SMILES notation for 2-amino-6-(2-nitroanilino)hexanoic acid?
The canonical SMILES for 2-amino-6-(2-nitroanilino)hexanoic acid is NC(CCCCNc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-amino-6-(2-nitroanilino)hexanoic acid?
The InChIKey is SVGGWJUIVRNBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-9(12(16)17)5-3-4-8-14-10-6-1-2-7-11(10)15(18)19/h1-2,6-7,9,14H,3-5,8,13H2,(H,16,17).
What are the key properties of 2-amino-6-(2-nitroanilino)hexanoic acid?
2-amino-6-(2-nitroanilino)hexanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-nitroanilino)hexanoic acid is sourced from PubChem (CID 67821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).