(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate

C11H8N4O4 — CID 59291922

IUPAC(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
SMILESN#CCN(CC#N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O4/c12-5-7-14(8-6-13)11(16)19-10-3-1-9(2-4-10)15(17)18/h1-4H,7-8H2
InChIKeyCETQBIYSIMDPAF-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.44
Rot. Bonds4

About (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate

(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate (PubChem CID 59291922) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
PubChem CID59291922
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
SMILESN#CCN(CC#N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O4/c12-5-7-14(8-6-13)11(16)19-10-3-1-9(2-4-10)15(17)18/h1-4H,7-8H2
InChIKeyCETQBIYSIMDPAF-UHFFFAOYSA-N
XLogP1.44
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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) 2-cyanoacetate
CID 12861984
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
CID 87336203
1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
CID 66823130
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
sodium (4-nitrophenyl) carbonate
CID 172808838
CID 174317395
CID 174317395
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate?
The IUPAC name of (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate (CID 59291922) is (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate is N#CCN(CC#N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate?
The InChIKey is CETQBIYSIMDPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c12-5-7-14(8-6-13)11(16)19-10-3-1-9(2-4-10)15(17)18/h1-4H,7-8H2.
What are the key properties of (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate?
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate has a molecular weight of 260.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N,N-bis(cyanomethyl)carbamate is sourced from PubChem (CID 59291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).