[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate

C19H16BrN2O5- — CID 143522991

IUPAC[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(CBr)c(Cc3cccc(N[O-])c3)c(=O)oc2c1
InChIInChI=1S/C19H16BrN2O5/c1-21-19(24)26-13-5-6-14-16(10-20)15(18(23)27-17(14)9-13)8-11-3-2-4-12(7-11)22-25/h2-7,9,22H,8,10H2,1H3,(H,21,24)/q-1
InChIKeyIGPYLHMGEROBFL-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.91
Rot. Bonds5

About [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate

[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate (PubChem CID 143522991) has the molecular formula C19H16BrN2O5- and a molecular weight of 432.25 g/mol. Its IUPAC name is [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate
PubChem CID143522991
Molecular FormulaC19H16BrN2O5-
Molecular Weight432.25 g/mol
Exact Mass431.02
IUPAC Name[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(CBr)c(Cc3cccc(N[O-])c3)c(=O)oc2c1
InChIInChI=1S/C19H16BrN2O5/c1-21-19(24)26-13-5-6-14-16(10-20)15(18(23)27-17(14)9-13)8-11-3-2-4-12(7-11)22-25/h2-7,9,22H,8,10H2,1H3,(H,21,24)/q-1
InChIKeyIGPYLHMGEROBFL-UHFFFAOYSA-N
XLogP3.91
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
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CID 59139111
[3-benzyl-4-(2-hydroxyethyl)-2-oxochromen-7-yl] carbamate
CID 87182805
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
CID 143523034
4-(bromomethyl)-7-methoxy-3-phosphanylchromen-2-one
CID 118609362
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 23645340

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate?
The IUPAC name of [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate (CID 143522991) is [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate.
What is the SMILES notation for [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate?
The canonical SMILES for [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(CBr)c(Cc3cccc(N[O-])c3)c(=O)oc2c1.
What is the InChIKey of [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate?
The InChIKey is IGPYLHMGEROBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN2O5/c1-21-19(24)26-13-5-6-14-16(10-20)15(18(23)27-17(14)9-13)8-11-3-2-4-12(7-11)22-25/h2-7,9,22H,8,10H2,1H3,(H,21,24)/q-1.
What are the key properties of [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate?
[4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate has a molecular weight of 432.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-3-[[3-(oxidoamino)phenyl]methyl]-2-oxochromen-7-yl] N-methylcarbamate is sourced from PubChem (CID 143522991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).