4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine

C14H18N4O3 — CID 79881781

IUPAC4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCC(N)CC1
InChIInChI=1S/C14H18N4O3/c1-17(10-4-2-9(15)3-5-10)14-16-12-8-11(18(19)20)6-7-13(12)21-14/h6-10H,2-5,15H2,1H3
InChIKeyNXYKSVBFDURRAZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.44
Rot. Bonds3

About 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine

4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine (PubChem CID 79881781) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
PubChem CID79881781
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCC(N)CC1
InChIInChI=1S/C14H18N4O3/c1-17(10-4-2-9(15)3-5-10)14-16-12-8-11(18(19)20)6-7-13(12)21-14/h6-10H,2-5,15H2,1H3
InChIKeyNXYKSVBFDURRAZ-UHFFFAOYSA-N
XLogP2.44
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine (CID 79881781) is 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine is CN(c1nc2cc([N+](=O)[O-])ccc2o1)C1CCC(N)CC1.
What is the InChIKey of 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine?
The InChIKey is NXYKSVBFDURRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17(10-4-2-9(15)3-5-10)14-16-12-8-11(18(19)20)6-7-13(12)21-14/h6-10H,2-5,15H2,1H3.
What are the key properties of 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine?
4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine has a molecular weight of 290.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79881781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).