(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate

C13H14BrN5O4 — CID 7715995

IUPAC(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCCCCn1nnnc1COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN5O4/c1-2-3-6-18-12(15-16-17-18)8-23-13(20)9-4-5-10(14)11(7-9)19(21)22/h4-5,7H,2-3,6,8H2,1H3
InChIKeyIWHREDSKGNHZOV-UHFFFAOYSA-N
MW384.19 g/mol
LogP2.50
Rot. Bonds7

About (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate

(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate (PubChem CID 7715995) has the molecular formula C13H14BrN5O4 and a molecular weight of 384.19 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate
PubChem CID7715995
Molecular FormulaC13H14BrN5O4
Molecular Weight384.19 g/mol
Exact Mass383.02
IUPAC Name(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate
SMILESCCCCn1nnnc1COC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN5O4/c1-2-3-6-18-12(15-16-17-18)8-23-13(20)9-4-5-10(14)11(7-9)19(21)22/h4-5,7H,2-3,6,8H2,1H3
InChIKeyIWHREDSKGNHZOV-UHFFFAOYSA-N
XLogP2.50
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55999037
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55398660
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
(1-propyltetrazol-5-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8628062
(1-propyltetrazol-5-yl)methyl 4-(dimethylamino)benzoate
CID 55397270
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 35283063
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562305
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate (CID 7715995) is (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate is CCCCn1nnnc1COC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate?
The InChIKey is IWHREDSKGNHZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O4/c1-2-3-6-18-12(15-16-17-18)8-23-13(20)9-4-5-10(14)11(7-9)19(21)22/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate?
(1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate has a molecular weight of 384.19 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7715995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).