N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H16N4O3 — CID 3714760

IUPACN-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)C1CCCCC1
InChIInChI=1S/C13H16N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h7-9H,2-6H2,1H3
InChIKeyFUILLMDFUOJUSL-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.90
Rot. Bonds3

About N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3714760) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3714760
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN(c1ccc([N+](=O)[O-])c2nonc12)C1CCCCC1
InChIInChI=1S/C13H16N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h7-9H,2-6H2,1H3
InChIKeyFUILLMDFUOJUSL-UHFFFAOYSA-N
XLogP2.90
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3714760) is N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CN(c1ccc([N+](=O)[O-])c2nonc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is FUILLMDFUOJUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h7-9H,2-6H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 276.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3714760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).