(5-azido-7-bromo-6-oxoheptyl)carbamic acid

C8H13BrN4O3 — CID 90150505

IUPAC(5-azido-7-bromo-6-oxoheptyl)carbamic acid
SMILES[N-]=[N+]=NC(CCCCNC(=O)O)C(=O)CBr
InChIInChI=1S/C8H13BrN4O3/c9-5-7(14)6(12-13-10)3-1-2-4-11-8(15)16/h6,11H,1-5H2,(H,15,16)
InChIKeyZTWIDIKUIBBGPV-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.07
Rot. Bonds8

About (5-azido-7-bromo-6-oxoheptyl)carbamic acid

(5-azido-7-bromo-6-oxoheptyl)carbamic acid (PubChem CID 90150505) has the molecular formula C8H13BrN4O3 and a molecular weight of 293.12 g/mol. Its IUPAC name is (5-azido-7-bromo-6-oxoheptyl)carbamic acid.

Molecular Properties

Compound Name(5-azido-7-bromo-6-oxoheptyl)carbamic acid
PubChem CID90150505
Molecular FormulaC8H13BrN4O3
Molecular Weight293.12 g/mol
Exact Mass292.02
IUPAC Name(5-azido-7-bromo-6-oxoheptyl)carbamic acid
SMILES[N-]=[N+]=NC(CCCCNC(=O)O)C(=O)CBr
InChIInChI=1S/C8H13BrN4O3/c9-5-7(14)6(12-13-10)3-1-2-4-11-8(15)16/h6,11H,1-5H2,(H,15,16)
InChIKeyZTWIDIKUIBBGPV-UHFFFAOYSA-N
XLogP2.07
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate
CID 90162825
(2R)-2-azido-6-bromohexanoic acid
CID 11064392
(2S)-2-azido-7-bromoheptanoic acid
CID 11010362
(2S)-2-azidoheptanoic acid
CID 122577491
(2S)-2,6-diazidohexanoic acid
CID 101430733
[5-amino-6-oxo-6-(propylamino)hexyl]carbamic acid
CID 57250852
2-azido-7-ethoxy-7-oxoheptanoic acid
CID 139368374
3-azido-N-[4-(3-azidobutanoylamino)butyl]butanamide
CID 15725826
10-(carboxyamino)decan-3-ylcarbamic acid
CID 175071012
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
methyl 2-azidohexanoate
CID 22742063
2,6-bis(carboxyamino)hexanoic acid
CID 23574348

Frequently Asked Questions

What is the IUPAC name of (5-azido-7-bromo-6-oxoheptyl)carbamic acid?
The IUPAC name of (5-azido-7-bromo-6-oxoheptyl)carbamic acid (CID 90150505) is (5-azido-7-bromo-6-oxoheptyl)carbamic acid.
What is the SMILES notation for (5-azido-7-bromo-6-oxoheptyl)carbamic acid?
The canonical SMILES for (5-azido-7-bromo-6-oxoheptyl)carbamic acid is [N-]=[N+]=NC(CCCCNC(=O)O)C(=O)CBr.
What is the InChIKey of (5-azido-7-bromo-6-oxoheptyl)carbamic acid?
The InChIKey is ZTWIDIKUIBBGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3/c9-5-7(14)6(12-13-10)3-1-2-4-11-8(15)16/h6,11H,1-5H2,(H,15,16).
What are the key properties of (5-azido-7-bromo-6-oxoheptyl)carbamic acid?
(5-azido-7-bromo-6-oxoheptyl)carbamic acid has a molecular weight of 293.12 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-azido-7-bromo-6-oxoheptyl)carbamic acid is sourced from PubChem (CID 90150505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).