(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate

C10H10IN3O5 — CID 22631864

IUPAC(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
SMILESNN(C(=O)CI)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10IN3O5/c11-5-9(15)13(12)10(16)19-6-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6,12H2
InChIKeyOZQHANRRTFUXBD-UHFFFAOYSA-N
MW379.11 g/mol
LogP1.37
Rot. Bonds4

About (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate

(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate (PubChem CID 22631864) has the molecular formula C10H10IN3O5 and a molecular weight of 379.11 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
PubChem CID22631864
Molecular FormulaC10H10IN3O5
Molecular Weight379.11 g/mol
Exact Mass378.97
IUPAC Name(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
SMILESNN(C(=O)CI)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10IN3O5/c11-5-9(15)13(12)10(16)19-6-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6,12H2
InChIKeyOZQHANRRTFUXBD-UHFFFAOYSA-N
XLogP1.37
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
methyl (E)-3-bromo-2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]but-2-enoate
CID 56850649
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate (CID 22631864) is (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate is NN(C(=O)CI)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate?
The InChIKey is OZQHANRRTFUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O5/c11-5-9(15)13(12)10(16)19-6-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6,12H2.
What are the key properties of (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate?
(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate has a molecular weight of 379.11 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate is sourced from PubChem (CID 22631864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).