(2-bromophenyl)-(4-nitrobutyl)carbamic acid

C11H13BrN2O4 — CID 163525327

IUPAC(2-bromophenyl)-(4-nitrobutyl)carbamic acid
SMILESO=C(O)N(CCCC[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C11H13BrN2O4/c12-9-5-1-2-6-10(9)13(11(15)16)7-3-4-8-14(17)18/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKeyDOGLYKBUMWIRMT-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.99
Rot. Bonds6

About (2-bromophenyl)-(4-nitrobutyl)carbamic acid

(2-bromophenyl)-(4-nitrobutyl)carbamic acid (PubChem CID 163525327) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2-bromophenyl)-(4-nitrobutyl)carbamic acid.

Molecular Properties

Compound Name(2-bromophenyl)-(4-nitrobutyl)carbamic acid
PubChem CID163525327
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2-bromophenyl)-(4-nitrobutyl)carbamic acid
SMILESO=C(O)N(CCCC[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C11H13BrN2O4/c12-9-5-1-2-6-10(9)13(11(15)16)7-3-4-8-14(17)18/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKeyDOGLYKBUMWIRMT-UHFFFAOYSA-N
XLogP2.99
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(4-nitrobutyl)carbamic acid?
The IUPAC name of (2-bromophenyl)-(4-nitrobutyl)carbamic acid (CID 163525327) is (2-bromophenyl)-(4-nitrobutyl)carbamic acid.
What is the SMILES notation for (2-bromophenyl)-(4-nitrobutyl)carbamic acid?
The canonical SMILES for (2-bromophenyl)-(4-nitrobutyl)carbamic acid is O=C(O)N(CCCC[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(4-nitrobutyl)carbamic acid?
The InChIKey is DOGLYKBUMWIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-9-5-1-2-6-10(9)13(11(15)16)7-3-4-8-14(17)18/h1-2,5-6H,3-4,7-8H2,(H,15,16).
What are the key properties of (2-bromophenyl)-(4-nitrobutyl)carbamic acid?
(2-bromophenyl)-(4-nitrobutyl)carbamic acid has a molecular weight of 317.14 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(4-nitrobutyl)carbamic acid is sourced from PubChem (CID 163525327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).