6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid

C16H17N3O6 — CID 3097286

IUPAC6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H17N3O6/c20-15(21)8-2-1-5-9-17-16-12-7-4-3-6-11(12)13(18(22)23)10-14(16)19(24)25/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,20,21)
InChIKeyRZQCYMUHAPYLQP-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.71
Rot. Bonds9

About 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid

6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid (PubChem CID 3097286) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
PubChem CID3097286
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
SMILESO=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H17N3O6/c20-15(21)8-2-1-5-9-17-16-12-7-4-3-6-11(12)13(18(22)23)10-14(16)19(24)25/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,20,21)
InChIKeyRZQCYMUHAPYLQP-UHFFFAOYSA-N
XLogP3.71
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
4-[(1-nitroacridin-9-yl)amino]butanoic acid
CID 14580025
6-(4-nitroanilino)hexanoic acid
CID 15992782
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
6-[(4-nitro-2,1-benzoxazol-7-yl)amino]hexanoic acid
CID 118474550
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-(4-nitroanilino)pentanoic acid
CID 28972234
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
5-anilinopentanoic acid
CID 28972030
6-(2,6-dibromoanilino)hexanoic acid
CID 107599094

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid (CID 3097286) is 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid is O=C(O)CCCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid?
The InChIKey is RZQCYMUHAPYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-15(21)8-2-1-5-9-17-16-12-7-4-3-6-11(12)13(18(22)23)10-14(16)19(24)25/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,20,21).
What are the key properties of 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid?
6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid is sourced from PubChem (CID 3097286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).