(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate

C11H6Cl2N4O4 — CID 155292903

IUPAC(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
SMILESO=C(Nc1cc(Cl)nc(Cl)n1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6Cl2N4O4/c12-8-5-9(15-10(13)14-8)16-11(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,14,15,16,18)
InChIKeyUCKZIFCFQSXXPN-UHFFFAOYSA-N
MW329.10 g/mol
LogP3.30
Rot. Bonds3

About (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate

(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate (PubChem CID 155292903) has the molecular formula C11H6Cl2N4O4 and a molecular weight of 329.10 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
PubChem CID155292903
Molecular FormulaC11H6Cl2N4O4
Molecular Weight329.10 g/mol
Exact Mass327.98
IUPAC Name(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate
SMILESO=C(Nc1cc(Cl)nc(Cl)n1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6Cl2N4O4/c12-8-5-9(15-10(13)14-8)16-11(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,14,15,16,18)
InChIKeyUCKZIFCFQSXXPN-UHFFFAOYSA-N
XLogP3.30
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(4-nitrophenyl) N-(6-chloro-5-methyl-2-pyridinyl)carbamate
CID 140879711
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
(4-nitrophenyl) N-(2,6-dichloro-5-fluoropyridine-3-carbonyl)carbamate
CID 167510664
(4-nitrophenyl) N-chlorosulfonylcarbamate
CID 13382505
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate (CID 155292903) is (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate is O=C(Nc1cc(Cl)nc(Cl)n1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate?
The InChIKey is UCKZIFCFQSXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4O4/c12-8-5-9(15-10(13)14-8)16-11(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,14,15,16,18).
What are the key properties of (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate?
(4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate has a molecular weight of 329.10 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2,6-dichloropyrimidin-4-yl)carbamate is sourced from PubChem (CID 155292903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).