N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide

C16H17N3O4 — CID 135083410

IUPACN-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide
SMILESCC(C)CN(c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-12(2)11-17(19(22)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyYYAPZBFZRCEACY-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.92
Rot. Bonds6

About N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide

N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide (PubChem CID 135083410) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide
PubChem CID135083410
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide
SMILESCC(C)CN(c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-12(2)11-17(19(22)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(20)21/h3-10,12H,11H2,1-2H3
InChIKeyYYAPZBFZRCEACY-UHFFFAOYSA-N
XLogP3.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-nitrophenyl)phenyl]-N-propan-2-ylnitramide
CID 135083407
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-(2-methylpropyl)-N-(4-nitrophenyl)sulfanylpentan-3-amine
CID 142401974
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide?
The IUPAC name of N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide (CID 135083410) is N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide is CC(C)CN(c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)[N+](=O)[O-].
What is the InChIKey of N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide?
The InChIKey is YYAPZBFZRCEACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-12(2)11-17(19(22)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide?
N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide has a molecular weight of 315.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[4-(4-nitrophenyl)phenyl]nitramide is sourced from PubChem (CID 135083410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).