cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate

C14H19N3O4 — CID 133428758

IUPACcyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate
SMILESCc1cc([N+](=O)[O-])cnc1NCC(=O)OC1CCCCC1
InChIInChI=1S/C14H19N3O4/c1-10-7-11(17(19)20)8-15-14(10)16-9-13(18)21-12-5-3-2-4-6-12/h7-8,12H,2-6,9H2,1H3,(H,15,16)
InChIKeyIQQKYOCUGGUQPO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.59
Rot. Bonds5

About cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate

cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate (PubChem CID 133428758) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate
PubChem CID133428758
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namecyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate
SMILESCc1cc([N+](=O)[O-])cnc1NCC(=O)OC1CCCCC1
InChIInChI=1S/C14H19N3O4/c1-10-7-11(17(19)20)8-15-14(10)16-9-13(18)21-12-5-3-2-4-6-12/h7-8,12H,2-6,9H2,1H3,(H,15,16)
InChIKeyIQQKYOCUGGUQPO-UHFFFAOYSA-N
XLogP2.59
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate
CID 133389893
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
N-(3-methoxycyclohexyl)-3-methyl-5-nitropyridin-2-amine
CID 133399425
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
CID 114794444
2-N-(3-methyl-5-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 55080985
1-cyclopentyl-N-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106738165
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitropyridin-2-amine
CID 62476863
2-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376408

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate (CID 133428758) is cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate is Cc1cc([N+](=O)[O-])cnc1NCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate?
The InChIKey is IQQKYOCUGGUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-7-11(17(19)20)8-15-14(10)16-9-13(18)21-12-5-3-2-4-6-12/h7-8,12H,2-6,9H2,1H3,(H,15,16).
What are the key properties of cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate?
cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate has a molecular weight of 293.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(3-methyl-5-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 133428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).