2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H18N4O4 — CID 79827901

IUPAC2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1nc(NCC2CCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-12-10(17(20)21)5-6-11(16-12)15-7-8-3-1-2-4-9(8)13(18)19/h5-6,8-9H,1-4,7H2,(H,18,19)(H3,14,15,16)
InChIKeyHYRGFLOVQPDTGF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.87
Rot. Bonds5

About 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid

2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79827901) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79827901
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1nc(NCC2CCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-12-10(17(20)21)5-6-11(16-12)15-7-8-3-1-2-4-9(8)13(18)19/h5-6,8-9H,1-4,7H2,(H,18,19)(H3,14,15,16)
InChIKeyHYRGFLOVQPDTGF-UHFFFAOYSA-N
XLogP1.87
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108773676
6-N-[2-(cycloheptylamino)ethyl]-3-nitropyridine-2,6-diamine
CID 115306741
6-N-(2-cyclopentyloxyethyl)-3-nitropyridine-2,6-diamine
CID 79815858
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
6-N-cycloheptyl-3-nitropyridine-2,6-diamine
CID 79826518
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436128
2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 79815316
1-[(6-amino-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 79827812
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
2-[[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 80915820

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79827901) is 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is Nc1nc(NCC2CCCCC2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HYRGFLOVQPDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-12-10(17(20)21)5-6-11(16-12)15-7-8-3-1-2-4-9(8)13(18)19/h5-6,8-9H,1-4,7H2,(H,18,19)(H3,14,15,16).
What are the key properties of 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79827901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).