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

C13H18N4O4 — CID 115436128

IUPAC1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1nc(NCC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-11-9(17(20)21)4-5-10(16-11)15-8-13(12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,18,19)(H3,14,15,16)
InChIKeyYLCMTGPVAYVJRV-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.02
Rot. Bonds5

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

1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436128) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436128
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1nc(NCC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-11-9(17(20)21)4-5-10(16-11)15-8-13(12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,18,19)(H3,14,15,16)
InChIKeyYLCMTGPVAYVJRV-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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

2-[1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81162036
1-[(6-amino-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 79827812
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 79815316
1-[[(6-methoxy-3-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433255
1-[[(6-carbamoylpyridazin-3-yl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443595
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
3-[(6-amino-5-nitro-2-pyridinyl)amino]propylcarbamic acid
CID 68711250
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79827901
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 80710451

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 115436128) is 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is Nc1nc(NCC2(C(=O)O)CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YLCMTGPVAYVJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-11-9(17(20)21)4-5-10(16-11)15-8-13(12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-8H2,(H,18,19)(H3,14,15,16).
What are the key properties of 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).