4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide

C16H17N3O4 — CID 60516646

IUPAC4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-10(2)23-13-6-4-12(5-7-13)18-16(20)11-3-8-14(17)15(9-11)19(21)22/h3-10H,17H2,1-2H3,(H,18,20)
InChIKeyOWGJNHCQAVKZSQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.22
Rot. Bonds5

About 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide

4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide (PubChem CID 60516646) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
PubChem CID60516646
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O4/c1-10(2)23-13-6-4-12(5-7-13)18-16(20)11-3-8-14(17)15(9-11)19(21)22/h3-10H,17H2,1-2H3,(H,18,20)
InChIKeyOWGJNHCQAVKZSQ-UHFFFAOYSA-N
XLogP3.22
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
3-amino-4-methoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 39423304
4-amino-N-(4-propan-2-yloxyphenyl)benzamide
CID 28722589
4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide
CID 37040670
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
CID 104862717
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide?
The IUPAC name of 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide (CID 60516646) is 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide?
The canonical SMILES for 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide is CC(C)Oc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide?
The InChIKey is OWGJNHCQAVKZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10(2)23-13-6-4-12(5-7-13)18-16(20)11-3-8-14(17)15(9-11)19(21)22/h3-10H,17H2,1-2H3,(H,18,20).
What are the key properties of 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide?
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide has a molecular weight of 315.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide is sourced from PubChem (CID 60516646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).