N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine

C14H17N3O3 — CID 79882624

IUPACN-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCC1CCCC(Nc2nc3c([N+](=O)[O-])cccc3o2)C1
InChIInChI=1S/C14H17N3O3/c1-9-4-2-5-10(8-9)15-14-16-13-11(17(18)19)6-3-7-12(13)20-14/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,15,16)
InChIKeyNWVPWAAMQYZBAT-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.73
Rot. Bonds3

About N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine

N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79882624) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79882624
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCC1CCCC(Nc2nc3c([N+](=O)[O-])cccc3o2)C1
InChIInChI=1S/C14H17N3O3/c1-9-4-2-5-10(8-9)15-14-16-13-11(17(18)19)6-3-7-12(13)20-14/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,15,16)
InChIKeyNWVPWAAMQYZBAT-UHFFFAOYSA-N
XLogP3.73
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine (CID 79882624) is N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine is CC1CCCC(Nc2nc3c([N+](=O)[O-])cccc3o2)C1.
What is the InChIKey of N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is NWVPWAAMQYZBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-2-5-10(8-9)15-14-16-13-11(17(18)19)6-3-7-12(13)20-14/h3,6-7,9-10H,2,4-5,8H2,1H3,(H,15,16).
What are the key properties of N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine?
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 275.31 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).