azane;carbonic acid;4-chloro-2-methylbenzonitrile

C10H13ClN2O6 — CID 175133680

IUPACazane;carbonic acid;4-chloro-2-methylbenzonitrile
SMILESCc1cc(Cl)ccc1C#N.N.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H6ClN.2CH2O3.H3N/c1-6-4-8(9)3-2-7(6)5-10;2*2-1(3)4;/h2-4H,1H3;2*(H2,2,3,4);1H3
InChIKeyHPLBHDZVXHXYSD-UHFFFAOYSA-N
MW292.68 g/mol
LogP3.13
Rot. Bonds

About azane;carbonic acid;4-chloro-2-methylbenzonitrile

azane;carbonic acid;4-chloro-2-methylbenzonitrile (PubChem CID 175133680) has the molecular formula C10H13ClN2O6 and a molecular weight of 292.68 g/mol. Its IUPAC name is azane;carbonic acid;4-chloro-2-methylbenzonitrile.

Molecular Properties

Compound Nameazane;carbonic acid;4-chloro-2-methylbenzonitrile
PubChem CID175133680
Molecular FormulaC10H13ClN2O6
Molecular Weight292.68 g/mol
Exact Mass292.05
IUPAC Nameazane;carbonic acid;4-chloro-2-methylbenzonitrile
SMILESCc1cc(Cl)ccc1C#N.N.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H6ClN.2CH2O3.H3N/c1-6-4-8(9)3-2-7(6)5-10;2*2-1(3)4;/h2-4H,1H3;2*(H2,2,3,4);1H3
InChIKeyHPLBHDZVXHXYSD-UHFFFAOYSA-N
XLogP3.13
TPSA173.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
N-acetyl-4-cyano-3-methylbenzohydrazide
CID 118599345
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
CID 104698419
(4-cyano-3-methylphenyl)-phenylcarbamic acid
CID 126683768

Frequently Asked Questions

What is the IUPAC name of azane;carbonic acid;4-chloro-2-methylbenzonitrile?
The IUPAC name of azane;carbonic acid;4-chloro-2-methylbenzonitrile (CID 175133680) is azane;carbonic acid;4-chloro-2-methylbenzonitrile.
What is the SMILES notation for azane;carbonic acid;4-chloro-2-methylbenzonitrile?
The canonical SMILES for azane;carbonic acid;4-chloro-2-methylbenzonitrile is Cc1cc(Cl)ccc1C#N.N.O=C(O)O.O=C(O)O.
What is the InChIKey of azane;carbonic acid;4-chloro-2-methylbenzonitrile?
The InChIKey is HPLBHDZVXHXYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.2CH2O3.H3N/c1-6-4-8(9)3-2-7(6)5-10;2*2-1(3)4;/h2-4H,1H3;2*(H2,2,3,4);1H3.
What are the key properties of azane;carbonic acid;4-chloro-2-methylbenzonitrile?
azane;carbonic acid;4-chloro-2-methylbenzonitrile has a molecular weight of 292.68 g/mol, XLogP of 3.13, 0 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carbonic acid;4-chloro-2-methylbenzonitrile is sourced from PubChem (CID 175133680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).