(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate

C14H11IN2O4 — CID 139535288

IUPAC(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(I)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11IN2O4/c15-11-3-1-10(2-4-11)9-16-14(18)21-13-7-5-12(6-8-13)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyQKZRQLATIXLAJU-UHFFFAOYSA-N
MW398.16 g/mol
LogP3.49
Rot. Bonds4

About (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate

(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate (PubChem CID 139535288) has the molecular formula C14H11IN2O4 and a molecular weight of 398.16 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
PubChem CID139535288
Molecular FormulaC14H11IN2O4
Molecular Weight398.16 g/mol
Exact Mass397.98
IUPAC Name(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(I)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11IN2O4/c15-11-3-1-10(2-4-11)9-16-14(18)21-13-7-5-12(6-8-13)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyQKZRQLATIXLAJU-UHFFFAOYSA-N
XLogP3.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 145149268
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
(4-nitrophenyl) N-(1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-5-ylmethyl)carbamate
CID 141283919
(4-nitrophenyl) N-[(4-bromophenyl)methoxy]carbamate
CID 141294048
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate (CID 139535288) is (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate is O=C(NCc1ccc(I)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate?
The InChIKey is QKZRQLATIXLAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O4/c15-11-3-1-10(2-4-11)9-16-14(18)21-13-7-5-12(6-8-13)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate?
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate has a molecular weight of 398.16 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate is sourced from PubChem (CID 139535288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).