N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide

C16H13Cl2N3O4 — CID 4783926

IUPACN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O4/c1-9-6-10(2-5-14(9)21(24)25)16(23)19-8-15(22)20-13-7-11(17)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,23)(H,20,22)
InChIKeyXIEKZTHENGCBKV-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.58
Rot. Bonds5

About N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide (PubChem CID 4783926) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
PubChem CID4783926
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O4/c1-9-6-10(2-5-14(9)21(24)25)16(23)19-8-15(22)20-13-7-11(17)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,23)(H,20,22)
InChIKeyXIEKZTHENGCBKV-UHFFFAOYSA-N
XLogP3.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N'-(2,5-dichlorobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 7910668
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 4512622
4-chloro-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7930157
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 26637653
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
ethyl N-[4-[[2-(2,5-dichloroanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9152510
4-butoxy-N-[2-(2,5-dichloroanilino)-2-oxoethyl]benzamide
CID 9440425

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide (CID 4783926) is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is XIEKZTHENGCBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c1-9-6-10(2-5-14(9)21(24)25)16(23)19-8-15(22)20-13-7-11(17)3-4-12(13)18/h2-7H,8H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide?
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 382.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4783926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).