(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate

C13H9Cl2N3O4 — CID 59053947

IUPAC(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
SMILESO=C(NNc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9Cl2N3O4/c14-11-6-1-8(7-12(11)15)16-17-13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7,16H,(H,17,19)
InChIKeyNZAUKHNLJPUPPH-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.02
Rot. Bonds4

About (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate

(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate (PubChem CID 59053947) has the molecular formula C13H9Cl2N3O4 and a molecular weight of 342.14 g/mol. Its IUPAC name is (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
PubChem CID59053947
Molecular FormulaC13H9Cl2N3O4
Molecular Weight342.14 g/mol
Exact Mass341.00
IUPAC Name(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
SMILESO=C(NNc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9Cl2N3O4/c14-11-6-1-8(7-12(11)15)16-17-13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7,16H,(H,17,19)
InChIKeyNZAUKHNLJPUPPH-UHFFFAOYSA-N
XLogP4.02
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.02
H-Bond Donors ≤ 52
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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Related Compounds

(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
CID 155292903
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
1-(4-aminoperoxyanilino)-3-(4-nitroanilino)urea
CID 22948562
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate?
The IUPAC name of (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate (CID 59053947) is (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate is O=C(NNc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate?
The InChIKey is NZAUKHNLJPUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O4/c14-11-6-1-8(7-12(11)15)16-17-13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7,16H,(H,17,19).
What are the key properties of (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate?
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate has a molecular weight of 342.14 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(3,4-dichloroanilino)carbamate is sourced from PubChem (CID 59053947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).